Crystallography Open Database

Information card for entry 7160414

Preview

Coordinates	7160414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Cl N O2 S
Calculated formula	C14 H12 Cl N O2 S
Title of publication	Base-controlled regioselectivity <i>via</i> distinct mechanisms during C-H thionation of azinium salts with elemental sulfur.
Authors of publication	Kositova, Olga A.; Bugaenko, Dmitry I.; Goncharenko, Victoria E.; Nechaev, Mikhail S.; Karchava, Alexander V.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	15
Pages of publication	3547 - 3552
a	26.6824 ± 0.0009 Å
b	7.1838 ± 0.0003 Å
c	13.9128 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2666.82 ± 0.16 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301153 (current)	2025-07-06	cif/ Updating files of 7160414, 7160415, 7160416, 7160417, 7160418 Original log message: Adding full bibliography for 7160414--7160418.cif.	7160414.cif
298457	2025-03-15	cif/ Adding structures of 7160414 via cif-deposit CGI script.	7160414.cif